GENERAL INFO

Title: 000175748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.066858616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5566 -0.0931 -0.0011 6.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9700 -108.5974 -128.2328 -0.5862 0.0086 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -981.066859495 Eh
Zero-point correction 0.278526 Eh
Thermal correction to Energy 0.294744 Eh
Thermal correction to Enthalpy 0.295688 Eh
Thermal correction to Gibbs Free Energy 0.232909 Eh
Sum of electronic and zero-point Energies -980.788334 Eh
Sum of electronic and thermal Energies -980.772116 Eh
Sum of electronic and thermal Enthalpies -980.771172 Eh
Sum of electronic and thermal Free Energies -980.833950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5566 0.0877 -0.0008 6.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4085 -108.5963 -128.2328 0.5634 -0.0048 0.0014

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